2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine

C49H31N11 — CID 58090436

IUPAC2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)nc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)n3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C49H31N11/c1-7-19-50-35(13-1)43-25-32(26-44(56-43)36-14-2-8-20-51-36)41-31-42(33-27-45(37-15-3-9-21-52-37)57-46(28-33)38-16-4-10-22-53-38)60-49(59-41)34-29-47(39-17-5-11-23-54-39)58-48(30-34)40-18-6-12-24-55-40/h1-31H
InChIKeyQILOKAAAGVTNMD-UHFFFAOYSA-N
MW773.86 g/mol
LogP10.03
Rot. Bonds9

About 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine

2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine (PubChem CID 58090436) has the molecular formula C49H31N11 and a molecular weight of 773.86 g/mol. Its IUPAC name is 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine.

Molecular Properties

Compound Name2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine
PubChem CID58090436
Molecular FormulaC49H31N11
Molecular Weight773.86 g/mol
Exact Mass773.28
IUPAC Name2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)nc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)n3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C49H31N11/c1-7-19-50-35(13-1)43-25-32(26-44(56-43)36-14-2-8-20-51-36)41-31-42(33-27-45(37-15-3-9-21-52-37)57-46(28-33)38-16-4-10-22-53-38)60-49(59-41)34-29-47(39-17-5-11-23-54-39)58-48(30-34)40-18-6-12-24-55-40/h1-31H
InChIKeyQILOKAAAGVTNMD-UHFFFAOYSA-N
XLogP10.03
TPSA141.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.86
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine?
The IUPAC name of 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine (CID 58090436) is 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine.
What is the SMILES notation for 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine?
The canonical SMILES for 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine is c1ccc(-c2cc(-c3cc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)nc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)n3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine?
The InChIKey is QILOKAAAGVTNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N11/c1-7-19-50-35(13-1)43-25-32(26-44(56-43)36-14-2-8-20-51-36)41-31-42(33-27-45(37-15-3-9-21-52-37)57-46(28-33)38-16-4-10-22-53-38)60-49(59-41)34-29-47(39-17-5-11-23-54-39)58-48(30-34)40-18-6-12-24-55-40/h1-31H.
What are the key properties of 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine?
2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine has a molecular weight of 773.86 g/mol, XLogP of 10.03, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,6-dipyridin-2-yl-4-pyridinyl)pyrimidine is sourced from PubChem (CID 58090436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).